[
  {
    "molid": "mol4629",
    "smiles": "Oc1nc(O)c2ccccc2n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1nc(O)c2ccccc2n1",
        "std_free_energy": -6.954372882843018,
        "relative_population": 0.9999988834613274
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1nc2ccccc2c(O)[nH+]1",
        "std_free_energy": 10.59335994720459,
        "relative_population": 0.22924592730746207
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1nc(O)c2ccccc2[nH+]1",
        "std_free_energy": 9.380785942077637,
        "relative_population": 0.7707540726925379
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1nc(O)nc2ccccc12",
        "std_free_energy": -4.271669387817383,
        "relative_population": 0.7517432547798588
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]c1nc(O)c2ccccc2n1",
        "std_free_energy": -3.1637380123138428,
        "relative_population": 0.2482567452201412
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.78,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.77999973297119,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]